(1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

C16H13F2NO2 — CID 91036988

IUPAC(1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc(F)c(F)c1)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C16H13F2NO2/c17-11-6-5-10(7-12(11)18)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,20-21H,3-4H2/t8-,9+
InChIKeyCIXMSDBLVKOMFL-DTORHVGOSA-N
MW289.28 g/mol
LogP3.70
Rot. Bonds1

About (1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

(1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (PubChem CID 91036988) has the molecular formula C16H13F2NO2 and a molecular weight of 289.28 g/mol. Its IUPAC name is (1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
PubChem CID91036988
Molecular FormulaC16H13F2NO2
Molecular Weight289.28 g/mol
Exact Mass289.09
IUPAC Name(1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc(F)c(F)c1)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C16H13F2NO2/c17-11-6-5-10(7-12(11)18)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,20-21H,3-4H2/t8-,9+
InChIKeyCIXMSDBLVKOMFL-DTORHVGOSA-N
XLogP3.70
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The IUPAC name of (1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (CID 91036988) is (1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1ccc(F)c(F)c1)[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The InChIKey is CIXMSDBLVKOMFL-DTORHVGOSA-N. The full InChI is InChI=1S/C16H13F2NO2/c17-11-6-5-10(7-12(11)18)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,20-21H,3-4H2/t8-,9+.
What are the key properties of (1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
(1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol has a molecular weight of 289.28 g/mol, XLogP of 3.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91036988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).